ChemSpider 2D Image | (2E)-2-(1H-Benzimidazol-2-yl)-3-{4-[methyl(phenyl)amino]phenyl}acrylonitrile | C23H18N4

(2E)-2-(1H-Benzimidazol-2-yl)-3-{4-[methyl(phenyl)amino]phenyl}acrylonitrile

  • Molecular FormulaC23H18N4
  • Average mass350.416 Da
  • Monoisotopic mass350.153137 Da
  • ChemSpider ID4730116

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-2-(1H-Benzimidazol-2-yl)-3-{4-[methyl(phenyl)amino]phenyl}acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-{4-[methyl(phenyl)amino]phenyl}acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1H-Benzimidazol-2-yl)-3-{4-[méthyl(phényl)amino]phényl}acrylonitrile [French] [ACD/IUPAC Name]
(2E)-2-(1H-benzimidazol-2-yl)-3-{4-[methyl(phenyl)amino]phenyl}prop-2-enenitrile
1H-Benzimidazole-2-acetonitrile, α-[[4-(methylphenylamino)phenyl]methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(1H-1,3-benzodiazol-2-yl)-3-{4-[methyl(phenyl)amino]phenyl}prop-2-enenitrile
(2E)-2-benzimidazol-2-yl-3-[4-(methylphenylamino)phenyl]prop-2-enenitrile
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(N-methylanilino)phenyl]prop-2-enenitrile
1H-Benzimidazole-2-acetonitrile, α-[[4-(methylphenylamino)phenyl]methylene]- [ACD/Index Name]
721891-65-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.2±34.3 °C
    Index of Refraction: 1.739
    Molar Refractivity: 111.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4845.48
    ACD/KOC (pH 5.5): 14493.41
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5610.92
    ACD/KOC (pH 7.4): 16782.93
    Polar Surface Area: 56 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 276.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.96E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3308
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49608 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8105
   Biowin2 (Non-Linear Model)     :   0.9049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1096  (months      )
   Biowin4 (Primary Survey Model) :   2.9938  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2301
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4143
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.61E-009 Pa (4.96E-011 mm Hg)
  Log Koa (Koawin est  ): 16.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  454 
       Octanol/air (Koa) model:  3.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.0144 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.19E+005
      Log Koc:  5.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.911 (BCF = 814.7)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+010  hours   (6.089E+008 days)
    Half-Life from Model Lake : 1.594E+011  hours   (6.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0071          0.984        1000       
   Water     8.3             1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  12.7            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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